Font Size: a A A
Keyword [density functional theory (DFT)]
Result: 1 - 20 | Page: 1 of 10
1. The Mechanisms Of The Thermal Decompositions Of Tetrazole Derivatives:Molecular Modeling Studies
2. Quantum Chemical Studies On The Structures And Properties Of Organic Caged Energetic Compounds Including Polynitrocubanes
3. Potential And Molecular Reaction Dynamic Of Pu Compound Molecules And Molecular Ions
4. The Theoretical Studies On The Structures And Properties Of Molecules And Crystalline Of Insensitive High Explosives
5. Investigations Of Water And Ionic Crystal Filling Carbon Nanotubes: Dynamical, Electronic And Optical Properties
6. The Density Functional Study On Properties Of Linquist-, Stranberg- And Keggin-Polyoxometalate Derivatives
7. The Study On 1-Methylcyclopropene And Its Inclusion Complex
8. Orientation Construction And Electronic Structure Of M/I(M=Ag, Cu, Pb) Coordination Polymers Directed By Cations
9. Theoretical Studies On The Structures And Properties Of High-nitrogen Heterocycle Compounds: Triazole And Tetrazine Derivatives
10. Steric Effects Promoted Intermolecular C—H…O Hydrogen Bonds In Solution
11. Theoretical Study Of The Mechanical Properties And Electronic Transport Behavior Of The Small Contact
12. Theoretical Study On The Bicapped And Vanadium-substituted α-Keggin-type Heteropoly Anions ([XM12O40(YO)2]～(m-) And [PVnMo12-nO40]～((3+n)-))/(X=P, As; M=Mo, V; Y=V, A
13. Density Functional Theory Study On The Ag(2,2'-bipy)-POMs Hybrids System
14. Theoretical Study Of The Organic Nonlinear Optical Materials Using The TDDFT-SOS Method
15. Theoretical Study On The Nitroaromatics' QSAR And Toxic Mechanism
16. Molecular Design Of High Energy Density Materials (HEDM)-Cyclic Nitramines
17. Experimental And Theoretical Studies On The Thermal Stability Of Nitrates
18. First-Principles Study Of Molecular Symmetry And Chirality: Carbyne Knots And Amino Acids
19. Theoretical Study On Magnetic Properties Of The 3d-Transition-metal-substituted Polyoxometalates Using The DFT-BS Method
20. Theoretical Studies Of Molecular Adsorption On Nano-Systems And Surfaces
  <<First  <Prev  Next>  Last>>  Jump to